(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[2-oxo-2-(piperidin-1-ylamino)ethyl]morpholine-3-carboxamide;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[4-(2-hydroxyethylcarbamoyl)piperidin-1-yl]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide;methyl 4-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]piperazine-1-carboxylate

C127H151Cl5F2N28O20 — CID 157349079

About (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[2-oxo-2-(piperidin-1-ylamino)ethyl]morpholine-3-carboxamide;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[4-(2-hydroxyethylcarbamoyl)piperidin-1-yl]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide;methyl 4-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]piperazine-1-carboxylate

(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[2-oxo-2-(piperidin-1-ylamino)ethyl]morpholine-3-carboxamide;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[4-(2-hydroxyethylcarbamoyl)piperidin-1-yl]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide;methyl 4-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]piperazine-1-carboxylate (PubChem CID 157349079) has the molecular formula C127H151Cl5F2N28O20 and a molecular weight of 2605.04 g/mol. Its IUPAC name is (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[2-oxo-2-(piperidin-1-ylamino)ethyl]morpholine-3-carboxamide;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[4-(2-hydroxyethylcarbamoyl)piperidin-1-yl]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide;methyl 4-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[2-oxo-2-(piperidin-1-ylamino)ethyl]morpholine-3-carboxamide;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[4-(2-hydroxyethylcarbamoyl)piperidin-1-yl]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide;methyl 4-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]piperazine-1-carboxylate
• PubChem CID: 157349079
• Molecular Formula: C127H151Cl5F2N28O20
• Molecular Weight: 2605.04 g/mol
• Exact Mass: 2601.01
• IUPAC Name: (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[2-oxo-2-(piperidin-1-ylamino)ethyl]morpholine-3-carboxamide;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[4-(2-hydroxyethylcarbamoyl)piperidin-1-yl]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide;methyl 4-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]piperazine-1-carboxylate
• SMILES: CC1(C)CN(CC(=O)N2CCC(C(=O)NCCO)CC2)[C@H](C(=O)Nc2cc(Cl)cc3c2[nH]c2cnccc23)CO1.CC1(C)CN(CC(=O)N2CCC(F)(F)C2)[C@H](C(=O)Nc2cc(Cl)cc3c2[nH]c2cnccc23)CO1.CC1(C)CN(CC(=O)N2CC[C@@H](O)C2)[C@H](C(=O)Nc2cc(Cl)cc3c2[nH]c2cnccc23)CO1.CC1(C)CN(CC(=O)NN2CCCCC2)[C@H](C(=O)Nc2cc(Cl)cc3c2[nH]c2cnccc23)CO1.COC(=O)N1CCN(C(=O)CN2CC(C)(C)OC[C@H]2C(=O)Nc2cc(Cl)cc3c2[nH]c2cnccc23)CC1
• InChI: InChI=1S/C28H35ClN6O5.C26H31ClN6O5.C25H31ClN6O3.C24H26ClF2N5O3.C24H28ClN5O4/c1-28(2)16-35(14-24(37)34-8-4-17(5-9-34)26(38)31-7-10-36)23(15-40-28)27(39)33-21-12-18(29)11-20-19-3-6-30-13-22(19)32-25(20)21;1-26(2)15-33(13-22(34)31-6-8-32(9-7-31)25(36)37-3)21(14-38-26)24(35)30-19-11-16(27)10-18-17-4-5-28-12-20(17)29-23(18)19;1-25(2)15-31(13-22(33)30-32-8-4-3-5-9-32)21(14-35-25)24(34)29-19-11-16(26)10-18-17-6-7-27-12-20(17)28-23(18)19;1-23(2)12-32(10-20(33)31-6-4-24(26,27)13-31)19(11-35-23)22(34)30-17-8-14(25)7-16-15-3-5-28-9-18(15)29-21(16)17;1-24(2)13-30(11-21(32)29-6-4-15(31)10-29)20(12-34-24)23(33)28-18-8-14(25)7-17-16-3-5-26-9-19(16)27-22(17)18/h3,6,11-13,17,23,32,36H,4-5,7-10,14-16H2,1-2H3,(H,31,38)(H,33,39);4-5,10-12,21,29H,6-9,13-15H2,1-3H3,(H,30,35);6-7,10-12,21,28H,3-5,8-9,13-15H2,1-2H3,(H,29,34)(H,30,33);3,5,7-9,19,29H,4,6,10-13H2,1-2H3,(H,30,34);3,5,7-9,15,20,27,31H,4,6,10-13H2,1-2H3,(H,28,33)/t23-;2*21-;19-;15-,20+/m00001/s1
• InChIKey: BHHVUPGJQPUYIV-GMCJSUBCSA-N
• XLogP: 14.17
• TPSA: 563.93 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 31
• Rotatable Bonds: 24
• Heavy Atoms: 182
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2605.04
LogP ≤ 5	14.17
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	31

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[2-oxo-2-(piperidin-1-ylamino)ethyl]morpholine-3-carboxamide;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[4-(2-hydroxyethylcarbamoyl)piperidin-1-yl]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide;methyl 4-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]piperazine-1-carboxylate?

The IUPAC name of (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[2-oxo-2-(piperidin-1-ylamino)ethyl]morpholine-3-carboxamide;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[4-(2-hydroxyethylcarbamoyl)piperidin-1-yl]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide;methyl 4-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]piperazine-1-carboxylate (CID 157349079) is (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[2-oxo-2-(piperidin-1-ylamino)ethyl]morpholine-3-carboxamide;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[4-(2-hydroxyethylcarbamoyl)piperidin-1-yl]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide;methyl 4-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]piperazine-1-carboxylate.

What is the SMILES notation for (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[2-oxo-2-(piperidin-1-ylamino)ethyl]morpholine-3-carboxamide;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[4-(2-hydroxyethylcarbamoyl)piperidin-1-yl]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide;methyl 4-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]piperazine-1-carboxylate?

The canonical SMILES for (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[2-oxo-2-(piperidin-1-ylamino)ethyl]morpholine-3-carboxamide;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[4-(2-hydroxyethylcarbamoyl)piperidin-1-yl]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide;methyl 4-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]piperazine-1-carboxylate is CC1(C)CN(CC(=O)N2CCC(C(=O)NCCO)CC2)[C@H](C(=O)Nc2cc(Cl)cc3c2[nH]c2cnccc23)CO1.CC1(C)CN(CC(=O)N2CCC(F)(F)C2)[C@H](C(=O)Nc2cc(Cl)cc3c2[nH]c2cnccc23)CO1.CC1(C)CN(CC(=O)N2CC[C@@H](O)C2)[C@H](C(=O)Nc2cc(Cl)cc3c2[nH]c2cnccc23)CO1.CC1(C)CN(CC(=O)NN2CCCCC2)[C@H](C(=O)Nc2cc(Cl)cc3c2[nH]c2cnccc23)CO1.COC(=O)N1CCN(C(=O)CN2CC(C)(C)OC[C@H]2C(=O)Nc2cc(Cl)cc3c2[nH]c2cnccc23)CC1.

What is the InChIKey of (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[2-oxo-2-(piperidin-1-ylamino)ethyl]morpholine-3-carboxamide;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[4-(2-hydroxyethylcarbamoyl)piperidin-1-yl]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide;methyl 4-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]piperazine-1-carboxylate?

The InChIKey is BHHVUPGJQPUYIV-GMCJSUBCSA-N. The full InChI is InChI=1S/C28H35ClN6O5.C26H31ClN6O5.C25H31ClN6O3.C24H26ClF2N5O3.C24H28ClN5O4/c1-28(2)16-35(14-24(37)34-8-4-17(5-9-34)26(38)31-7-10-36)23(15-40-28)27(39)33-21-12-18(29)11-20-19-3-6-30-13-22(19)32-25(20)21;1-26(2)15-33(13-22(34)31-6-8-32(9-7-31)25(36)37-3)21(14-38-26)24(35)30-19-11-16(27)10-18-17-4-5-28-12-20(17)29-23(18)19;1-25(2)15-31(13-22(33)30-32-8-4-3-5-9-32)21(14-35-25)24(34)29-19-11-16(26)10-18-17-6-7-27-12-20(17)28-23(18)19;1-23(2)12-32(10-20(33)31-6-4-24(26,27)13-31)19(11-35-23)22(34)30-17-8-14(25)7-16-15-3-5-28-9-18(15)29-21(16)17;1-24(2)13-30(11-21(32)29-6-4-15(31)10-29)20(12-34-24)23(33)28-18-8-14(25)7-17-16-3-5-26-9-19(16)27-22(17)18/h3,6,11-13,17,23,32,36H,4-5,7-10,14-16H2,1-2H3,(H,31,38)(H,33,39);4-5,10-12,21,29H,6-9,13-15H2,1-3H3,(H,30,35);6-7,10-12,21,28H,3-5,8-9,13-15H2,1-2H3,(H,29,34)(H,30,33);3,5,7-9,19,29H,4,6,10-13H2,1-2H3,(H,30,34);3,5,7-9,15,20,27,31H,4,6,10-13H2,1-2H3,(H,28,33)/t23-;2*21-;19-;15-,20+/m00001/s1.

What are the key properties of (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[2-oxo-2-(piperidin-1-ylamino)ethyl]morpholine-3-carboxamide;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[4-(2-hydroxyethylcarbamoyl)piperidin-1-yl]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide;methyl 4-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]piperazine-1-carboxylate?

(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[2-oxo-2-(piperidin-1-ylamino)ethyl]morpholine-3-carboxamide;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[4-(2-hydroxyethylcarbamoyl)piperidin-1-yl]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide;methyl 4-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]piperazine-1-carboxylate has a molecular weight of 2605.04 g/mol, XLogP of 14.17, 24 rotatable bonds, 14 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[2-oxo-2-(piperidin-1-ylamino)ethyl]morpholine-3-carboxamide;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[4-(2-hydroxyethylcarbamoyl)piperidin-1-yl]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide;methyl 4-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 157349079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).